tert-butyl N-[4-[4-[2-[bis[(2R,3S)-2,3,4-trihydroxybutyl]amino]ethoxy]phenyl]butyl]carbamate

C25H44N2O9 — CID 67367671

IUPACtert-butyl N-[4-[4-[2-[bis[(2R,3S)-2,3,4-trihydroxybutyl]amino]ethoxy]phenyl]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCc1ccc(OCCN(C[C@@H](O)[C@@H](O)CO)C[C@@H](O)[C@@H](O)CO)cc1
InChIInChI=1S/C25H44N2O9/c1-25(2,3)36-24(34)26-11-5-4-6-18-7-9-19(10-8-18)35-13-12-27(14-20(30)22(32)16-28)15-21(31)23(33)17-29/h7-10,20-23,28-33H,4-6,11-17H2,1-3H3,(H,26,34)/t20-,21-,22+,23+/m1/s1
InChIKeySATNPYAARIWRRQ-LUKWVAJMSA-N
MW516.63 g/mol
LogP-0.36
Rot. Bonds17

About tert-butyl N-[4-[4-[2-[bis[(2R,3S)-2,3,4-trihydroxybutyl]amino]ethoxy]phenyl]butyl]carbamate

tert-butyl N-[4-[4-[2-[bis[(2R,3S)-2,3,4-trihydroxybutyl]amino]ethoxy]phenyl]butyl]carbamate (PubChem CID 67367671) has the molecular formula C25H44N2O9 and a molecular weight of 516.63 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[2-[bis[(2R,3S)-2,3,4-trihydroxybutyl]amino]ethoxy]phenyl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-[2-[bis[(2R,3S)-2,3,4-trihydroxybutyl]amino]ethoxy]phenyl]butyl]carbamate
PubChem CID67367671
Molecular FormulaC25H44N2O9
Molecular Weight516.63 g/mol
Exact Mass516.30
IUPAC Nametert-butyl N-[4-[4-[2-[bis[(2R,3S)-2,3,4-trihydroxybutyl]amino]ethoxy]phenyl]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCc1ccc(OCCN(C[C@@H](O)[C@@H](O)CO)C[C@@H](O)[C@@H](O)CO)cc1
InChIInChI=1S/C25H44N2O9/c1-25(2,3)36-24(34)26-11-5-4-6-18-7-9-19(10-8-18)35-13-12-27(14-20(30)22(32)16-28)15-21(31)23(33)17-29/h7-10,20-23,28-33H,4-6,11-17H2,1-3H3,(H,26,34)/t20-,21-,22+,23+/m1/s1
InChIKeySATNPYAARIWRRQ-LUKWVAJMSA-N
XLogP-0.36
TPSA172.18 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.63
LogP ≤ 5-0.36
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-[4-(2-hydroxyethoxy)phenyl]butyl]carbamate
CID 11500545
tert-butyl N-[4-[4-[2-(pentan-3-ylamino)ethoxy]phenyl]butyl]carbamate
CID 142694596
tert-butyl N-[2-[4-(3-hydroxypropyl)phenoxy]ethyl]carbamate
CID 162639917
tert-butyl N-[5-(4-methoxyphenyl)pentyl]carbamate
CID 11716285
tert-butyl N-[2-[4-(hydroxymethyl)phenoxy]ethyl]carbamate
CID 122451762
(2R,3S)-4-[2-[4-(4-aminobutyl)phenoxy]ethyl-[(2S,3R)-2,3,4-trihydroxybutyl]amino]butane-1,2,3-triol;(1R)-1-[(2S)-oxiran-2-yl]ethane-1,2-diol
CID 162060619
tert-butyl N-[(5S)-5-[3-[4-[4-(4-aminobutyl)phenyl]phenyl]propanoylamino]-6-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]-6-oxohexyl]carbamate
CID 169109948
methyl (2S)-2-amino-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]propanoate
CID 15850730
tert-butyl N-[3-(4-aminophenyl)propyl]carbamate
CID 39353167
2-[2-(4-pentylphenoxy)ethoxy]ethyl 6-[2-[2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]hexanoate
CID 157398980
tert-butyl N-[3-[4-(sulfanylamino)phenoxy]propyl]carbamate
CID 23525758
tert-butyl N-[3-(4-methylphenyl)propyl]carbamate
CID 142219168

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-[2-[bis[(2R,3S)-2,3,4-trihydroxybutyl]amino]ethoxy]phenyl]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-[2-[bis[(2R,3S)-2,3,4-trihydroxybutyl]amino]ethoxy]phenyl]butyl]carbamate (CID 67367671) is tert-butyl N-[4-[4-[2-[bis[(2R,3S)-2,3,4-trihydroxybutyl]amino]ethoxy]phenyl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-[2-[bis[(2R,3S)-2,3,4-trihydroxybutyl]amino]ethoxy]phenyl]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-[2-[bis[(2R,3S)-2,3,4-trihydroxybutyl]amino]ethoxy]phenyl]butyl]carbamate is CC(C)(C)OC(=O)NCCCCc1ccc(OCCN(C[C@@H](O)[C@@H](O)CO)C[C@@H](O)[C@@H](O)CO)cc1.
What is the InChIKey of tert-butyl N-[4-[4-[2-[bis[(2R,3S)-2,3,4-trihydroxybutyl]amino]ethoxy]phenyl]butyl]carbamate?
The InChIKey is SATNPYAARIWRRQ-LUKWVAJMSA-N. The full InChI is InChI=1S/C25H44N2O9/c1-25(2,3)36-24(34)26-11-5-4-6-18-7-9-19(10-8-18)35-13-12-27(14-20(30)22(32)16-28)15-21(31)23(33)17-29/h7-10,20-23,28-33H,4-6,11-17H2,1-3H3,(H,26,34)/t20-,21-,22+,23+/m1/s1.
What are the key properties of tert-butyl N-[4-[4-[2-[bis[(2R,3S)-2,3,4-trihydroxybutyl]amino]ethoxy]phenyl]butyl]carbamate?
tert-butyl N-[4-[4-[2-[bis[(2R,3S)-2,3,4-trihydroxybutyl]amino]ethoxy]phenyl]butyl]carbamate has a molecular weight of 516.63 g/mol, XLogP of -0.36, 17 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-[2-[bis[(2R,3S)-2,3,4-trihydroxybutyl]amino]ethoxy]phenyl]butyl]carbamate is sourced from PubChem (CID 67367671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).